1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene

C24H26O — CID 19043960

IUPAC1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCOc1ccc(/C=C/C#C/C=C/c2ccc(CC)cc2)cc1
InChIInChI=1S/C24H26O/c1-3-5-20-25-24-18-16-23(17-19-24)11-9-7-6-8-10-22-14-12-21(4-2)13-15-22/h8-19H,3-5,20H2,1-2H3/b10-8+,11-9+
InChIKeyIJDOEPTYCHPXKA-GFULKKFKSA-N
MW330.47 g/mol
LogP6.16
Rot. Bonds7

About 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene

1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene (PubChem CID 19043960) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
PubChem CID19043960
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCOc1ccc(/C=C/C#C/C=C/c2ccc(CC)cc2)cc1
InChIInChI=1S/C24H26O/c1-3-5-20-25-24-18-16-23(17-19-24)11-9-7-6-8-10-22-14-12-21(4-2)13-15-22/h8-19H,3-5,20H2,1-2H3/b10-8+,11-9+
InChIKeyIJDOEPTYCHPXKA-GFULKKFKSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043973
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene (CID 19043960) is 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene is CCCCOc1ccc(/C=C/C#C/C=C/c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The InChIKey is IJDOEPTYCHPXKA-GFULKKFKSA-N. The full InChI is InChI=1S/C24H26O/c1-3-5-20-25-24-18-16-23(17-19-24)11-9-7-6-8-10-22-14-12-21(4-2)13-15-22/h8-19H,3-5,20H2,1-2H3/b10-8+,11-9+.
What are the key properties of 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene?
1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene has a molecular weight of 330.47 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 19043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).